changed inputs files for MACE and Newtonnet to have relative paths for the reactant-product pair and also the newtonnet models for the Newtonnet cases.

kumaranu · kumaranu · commit 52a8f53b267e · 2024-07-05T18:35:09.000-07:00
diff --git a/src/ts-workflow-examples/geodesic_ts_with_hessian/inputs_using_mace.toml b/src/ts-workflow-examples/geodesic_ts_with_hessian/inputs_using_mace.toml
@@ -1,6 +1,4 @@
 [paths]
-reactant = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_R.xyz"
-product = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_P.xyz"
+reactant = "../../../tests/000_R.xyz"
+product = "../../../tests/000_P.xyz"
 
-[run]
-tag = "jul1y24c"
diff --git a/src/ts-workflow-examples/geodesic_ts_with_hessian/inputs_using_newtonnet.toml b/src/ts-workflow-examples/geodesic_ts_with_hessian/inputs_using_newtonnet.toml
@@ -1,8 +1,6 @@
 [paths]
-reactant = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_R.xyz"
-product = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_P.xyz"
-model_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/models/best_model_state.tar"
-settings_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/run_scripts/config0.yml"
+reactant = "../../../tests/000_R.xyz"
+product = "../../../tests/000_P.xyz"
+model_path = "/../../../tests/best_model_state.tar"
+settings_path = "/../../../tests/config0.yml"
 
-[run]
-tag = "jul1y24c"
diff --git a/src/ts-workflow-examples/geodesic_ts_without_hessian/inputs_using_mace.toml b/src/ts-workflow-examples/geodesic_ts_without_hessian/inputs_using_mace.toml
@@ -1,6 +1,4 @@
 [paths]
-reactant = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_R.xyz"
-product = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_P.xyz"
+reactant = "../../../tests/000_R.xyz"
+product = "../../../tests/000_P.xyz"
 
-[run]
-tag = "jul1y24c"
diff --git a/src/ts-workflow-examples/geodesic_ts_without_hessian/inputs_using_newtonnet.toml b/src/ts-workflow-examples/geodesic_ts_without_hessian/inputs_using_newtonnet.toml
@@ -1,8 +1,6 @@
 [paths]
-reactant = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_R.xyz"
-product = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_P.xyz"
-model_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/models/best_model_state.tar"
-settings_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/run_scripts/config0.yml"
+reactant = "../../../tests/000_R.xyz"
+product = "../../../tests/000_P.xyz"
+model_path = "/../../../tests/best_model_state.tar"
+settings_path = "/../../../tests/config0.yml"
 
-[run]
-tag = "jul1y24c"
diff --git a/src/ts-workflow-examples/neb_ts_with_hessian/inputs_using_mace.toml b/src/ts-workflow-examples/neb_ts_with_hessian/inputs_using_mace.toml
@@ -1,6 +1,4 @@
 [paths]
-reactant = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_R.xyz"
-product = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_P.xyz"
+reactant = "../../../tests/000_R.xyz"
+product = "../../../tests/000_P.xyz"
 
-[run]
-tag = "jul1y24c"
diff --git a/src/ts-workflow-examples/neb_ts_with_hessian/inputs_using_newtonnet.toml b/src/ts-workflow-examples/neb_ts_with_hessian/inputs_using_newtonnet.toml
@@ -1,8 +1,6 @@
 [paths]
-reactant = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_R.xyz"
-product = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_P.xyz"
-model_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/models/best_model_state.tar"
-settings_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/run_scripts/config0.yml"
+reactant = "../../../tests/000_R.xyz"
+product = "../../../tests/000_P.xyz"
+model_path = "/../../../tests/best_model_state.tar"
+settings_path = "/../../../tests/config0.yml"
 
-[run]
-tag = "jul1y24c"
diff --git a/src/ts-workflow-examples/neb_ts_without_hessian/inputs_using_mace.toml b/src/ts-workflow-examples/neb_ts_without_hessian/inputs_using_mace.toml
@@ -1,6 +1,4 @@
 [paths]
-reactant = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_R.xyz"
-product = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_P.xyz"
+reactant = "../../../tests/000_R.xyz"
+product = "../../../tests/000_P.xyz"
 
-[run]
-tag = "jul1y24c"
diff --git a/src/ts-workflow-examples/neb_ts_without_hessian/inputs_using_newtonnet.toml b/src/ts-workflow-examples/neb_ts_without_hessian/inputs_using_newtonnet.toml
@@ -1,8 +1,6 @@
 [paths]
-reactant = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_R.xyz"
-product = "/global/cfs/cdirs/m2834/kumaranu/molecules_kinbotprod_renamed/000_P.xyz"
-model_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/models/best_model_state.tar"
-settings_path = "/global/u2/k/kumaranu/Documents/NewtonNet/example/predict/training_52/run_scripts/config0.yml"
+reactant = "../../../tests/000_R.xyz"
+product = "../../../tests/000_P.xyz"
+model_path = "/../../../tests/best_model_state.tar"
+settings_path = "/../../../tests/config0.yml"
 
-[run]
-tag = "jul1y24c"
